[3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate

C17H26O10S2 — CID 139453971

IUPAC[3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCSSCCC(=O)OCC(O)COC=O
InChIInChI=1S/C17H26O10S2/c1-12(2)17(23)27-10-14(20)9-26-16(22)4-6-29-28-5-3-15(21)25-8-13(19)7-24-11-18/h11,13-14,19-20H,1,3-10H2,2H3
InChIKeyUCELIRVTQSYIJI-UHFFFAOYSA-N
MW454.52 g/mol
LogP0.25
Rot. Bonds17

About [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate

[3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 139453971) has the molecular formula C17H26O10S2 and a molecular weight of 454.52 g/mol. Its IUPAC name is [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID139453971
Molecular FormulaC17H26O10S2
Molecular Weight454.52 g/mol
Exact Mass454.10
IUPAC Name[3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCSSCCC(=O)OCC(O)COC=O
InChIInChI=1S/C17H26O10S2/c1-12(2)17(23)27-10-14(20)9-26-16(22)4-6-29-28-5-3-15(21)25-8-13(19)7-24-11-18/h11,13-14,19-20H,1,3-10H2,2H3
InChIKeyUCELIRVTQSYIJI-UHFFFAOYSA-N
XLogP0.25
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate
CID 58455685
2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 102193315
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
CID 87260744
[2-hydroxy-3-[3-(2-methylaziridin-1-yl)propanoyloxy]propyl] 2-methylprop-2-enoate
CID 58210218

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate (CID 139453971) is [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COC(=O)CCSSCCC(=O)OCC(O)COC=O.
What is the InChIKey of [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is UCELIRVTQSYIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O10S2/c1-12(2)17(23)27-10-14(20)9-26-16(22)4-6-29-28-5-3-15(21)25-8-13(19)7-24-11-18/h11,13-14,19-20H,1,3-10H2,2H3.
What are the key properties of [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 454.52 g/mol, XLogP of 0.25, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139453971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).